N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C17H12ClF3N2O2 — CID 56587846

IUPACN-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Nc2nccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN2.C2HF3O2/c16-12-5-3-6-13(10-12)18-15-14-7-2-1-4-11(14)8-9-17-15;3-2(4,5)1(6)7/h1-10H,(H,17,18);(H,6,7)
InChIKeyQNHRKUAPUFRJFF-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.27
Rot. Bonds2

About N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 56587846) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID56587846
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC NameN-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Nc2nccc3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11ClN2.C2HF3O2/c16-12-5-3-6-13(10-12)18-15-14-7-2-1-4-11(14)8-9-17-15;3-2(4,5)1(6)7/h1-10H,(H,17,18);(H,6,7)
InChIKeyQNHRKUAPUFRJFF-UHFFFAOYSA-N
XLogP5.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenylisoquinolin-1-amine
CID 613037
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
CID 24986557
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride
CID 158940239
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
3-isoquinolin-1-yl-2,2-dimethylpropanoic acid
CID 116995233
N-naphthalen-1-ylisoquinolin-1-amine
CID 3677376
2-N-(3-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 46850879

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 56587846) is N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is Clc1cccc(Nc2nccc3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QNHRKUAPUFRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2.C2HF3O2/c16-12-5-3-6-13(10-12)18-15-14-7-2-1-4-11(14)8-9-17-15;3-2(4,5)1(6)7/h1-10H,(H,17,18);(H,6,7).
What are the key properties of N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 368.74 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).